PRD_900006
trehalose
Created: | 2020-05-08 |
Last modified: | 2020-07-29 |
PRD_900006 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4KZV.
Find Related PDB Entries |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 45 |
Chiral Atom Count | 10 |
Bond Count | 46 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
---|---|
Name | trehalose |
Systematic Name (OpenEye OEToolkits) | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-trio l |
Formula | C12 H22 O11 |
Molecular Weight | 342.296 |
Type | SACCHARIDE |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O2C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO |
SMILES | CACTVS | 3.341 | OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
Canonical SMILES | CACTVS | 3.341 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9- ,10-,11-,12-/m1/s1 |
InChIKey | InChI | 1.03 | HDTRYLNUVZCQOY-LIZSDCNHSA-N |
Drug Info: DrugBank
DrugBank ID | DB12310 |
---|---|
Name | Trehalose |
Groups | investigational |
Description | Cabaletta has been used in trials studying the treatment of Oculopharyngeal Muscular Dystrophy. |
Synonyms |
|
Categories |
|
CAS number | 99-20-7 |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 7427 |
ChEMBL | CHEMBL1236395 |
ChEBI | CHEBI:16551, CHEBI:140775 |
CCDC/CSD | TREHAL12, TREHAL11, TRECAB, TREHAL14, TREHAL13, TREHAL01, DEKYEX, TREHAL10, TREHAL02, TREHAL03, DEKYEX01, TREHAL16 |